HfNb9Al5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294337 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

HfNb9Al5

MP-ID

mp-3294337

Elements

Sites

Density

7.2782

g/cm³

Volume

524.54

Å³

Cell a

10.0295

Cell b

10.0349

Cell c

5.2118

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.81	10.0349	5.6	(0,1,0)
12.48	7.0938	3.9	(1,1,0)
17.69	5.0148	3.7	(2,0,0)
19.19	4.6252	46.9	(0,1,1)
19.19	4.6247	49.5	(1,0,1)
19.79	4.4873	7.8	(1,2,0)
19.79	4.4858	3.4	(2,1,0)
21.15	4.2001	27.1	(1,1,1)
24.63	3.6146	3.5	(0,2,1)
25.11	3.5469	11.1	(2,2,0)
26.21	3.4005	2.7	(1,2,1)
26.21	3.3999	6.6	(2,1,1)
26.65	3.3450	1.3	(0,3,0)
28.12	3.1731	14.1	(1,3,0)
28.13	3.1718	15.7	(3,1,0)
30.49	2.9323	7.9	(2,2,1)
31.79	2.8151	5.5	(0,3,1)
31.80	2.8140	8.0	(3,0,1)
32.17	2.7827	15.3	(2,3,0)
32.17	2.7821	15.6	(3,2,0)
33.05	2.7103	39.1	(1,3,1)
33.06	2.7095	36.6	(3,1,1)
34.42	2.6059	23.7	(0,0,2)
35.79	2.5087	11.6	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.36302

eV/atom

Energy/atom

-20.45759

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4576

eV/atom

Volume/atom

17.48

Å³

c/a Ratio

0.5197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0107

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8532

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0938

J/mol·K

Ω Parameter

0.8719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0759

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7766

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294337

Reference Citation

The crystal structure and related material properties of HfNb9Al5 were obtained from the Materials Project database (MP-ID: mp-3294337, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_HfNb9Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02949933
_cell_length_b   10.03489095
_cell_length_c   5.21183509
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb9Al5
_chemical_formula_sum   'Hf2 Nb18 Al10'
_cell_volume   524.54478834
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Hf  Hf0  1  0.39740192  0.39656917  0.00000000  1.0
  Hf  Hf1  1  0.89740192  0.10343083  0.50000000  1.0
  Nb  Nb2  1  0.10630690  0.89439497  0.50000000  1.0
  Nb  Nb3  1  0.60630690  0.60560503  0.00000000  1.0
  Nb  Nb4  1  0.12470979  0.46638326  0.00000000  1.0
  Nb  Nb5  1  0.96361730  0.37517265  0.50000000  1.0
  Nb  Nb6  1  0.03549545  0.62792628  0.50000000  1.0
  Nb  Nb7  1  0.87154850  0.53729614  0.00000000  1.0
  Nb  Nb8  1  0.37154850  0.96270386  0.50000000  1.0
  Nb  Nb9  1  0.62470979  0.03361674  0.50000000  1.0
  Nb  Nb10  1  0.46361730  0.12482735  0.00000000  1.0
  Nb  Nb11  1  0.53549545  0.87207372  0.00000000  1.0
  Nb  Nb12  1  0.18118128  0.18119733  0.25183084  1.0
  Nb  Nb13  1  0.68118128  0.31880267  0.75183084  1.0
  Nb  Nb14  1  0.31823080  0.68001894  0.75262858  1.0
  Nb  Nb15  1  0.81823080  0.81998106  0.25262858  1.0
  Nb  Nb16  1  0.31823080  0.68001894  0.24737142  1.0
  Nb  Nb17  1  0.68118128  0.31880267  0.24816916  1.0
  Nb  Nb18  1  0.18118128  0.18119733  0.74816916  1.0
  Nb  Nb19  1  0.81823080  0.81998106  0.74737142  1.0
  Al  Al20  1  0.00255644  0.99797030  0.00000000  1.0
  Al  Al21  1  0.50255644  0.50202970  0.50000000  1.0
  Al  Al22  1  0.26152619  0.93152348  0.00000000  1.0
  Al  Al23  1  0.43377068  0.23646893  0.50000000  1.0
  Al  Al24  1  0.56735118  0.76080736  0.50000000  1.0
  Al  Al25  1  0.73689250  0.06634651  0.00000000  1.0
  Al  Al26  1  0.23689250  0.43365349  0.50000000  1.0
  Al  Al27  1  0.76152619  0.56847652  0.50000000  1.0
  Al  Al28  1  0.93377068  0.26353107  0.00000000  1.0
  Al  Al29  1  0.06735118  0.73919264  0.00000000  1.0

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